(3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide

C20H20FN3O3 — CID 125417909

IUPAC(3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
SMILESCN1C(=O)c2ccc(F)cc2O[C@H]2CN(C(=O)NCc3ccccc3)C[C@H]21
InChIInChI=1S/C20H20FN3O3/c1-23-16-11-24(20(26)22-10-13-5-3-2-4-6-13)12-18(16)27-17-9-14(21)7-8-15(17)19(23)25/h2-9,16,18H,10-12H2,1H3,(H,22,26)/t16-,18+/m1/s1
InChIKeyLERSOXMPAYLFFF-AEFFLSMTSA-N
MW369.40 g/mol
LogP2.25
Rot. Bonds2

About (3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide

(3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide (PubChem CID 125417909) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is (3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name(3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
PubChem CID125417909
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name(3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
SMILESCN1C(=O)c2ccc(F)cc2O[C@H]2CN(C(=O)NCc3ccccc3)C[C@H]21
InChIInChI=1S/C20H20FN3O3/c1-23-16-11-24(20(26)22-10-13-5-3-2-4-6-13)12-18(16)27-17-9-14(21)7-8-15(17)19(23)25/h2-9,16,18H,10-12H2,1H3,(H,22,26)/t16-,18+/m1/s1
InChIKeyLERSOXMPAYLFFF-AEFFLSMTSA-N
XLogP2.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide with MolForge

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Related Compounds

(3aR,10aS)-2-benzoyl-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125417343
8-(2,4-difluorophenyl)-4-methyl-5-oxo-N-prop-2-enyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 162801182
N-(4-fluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 162799837
(3aR,10aS)-N-cyclohexyl-8-(2,4-difluorophenyl)-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 125417030
2-benzyl-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162799315
(3aR,10aS)-4-methyl-5-oxo-N-prop-2-enyl-7-(trifluoromethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide
CID 125417024
N-benzyl-2-[(3S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 95055943
N-[(4-fluorophenyl)methyl]-3-oxo-1-phenyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
CID 23122086
2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162813071
N-benzyl-2-[(3R)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 95055944
N-benzyl-2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 53034102
(3aR,10aS)-2-(benzenesulfonyl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418194

Frequently Asked Questions

What is the IUPAC name of (3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of (3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide (CID 125417909) is (3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for (3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for (3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide is CN1C(=O)c2ccc(F)cc2O[C@H]2CN(C(=O)NCc3ccccc3)C[C@H]21.
What is the InChIKey of (3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
The InChIKey is LERSOXMPAYLFFF-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-23-16-11-24(20(26)22-10-13-5-3-2-4-6-13)12-18(16)27-17-9-14(21)7-8-15(17)19(23)25/h2-9,16,18H,10-12H2,1H3,(H,22,26)/t16-,18+/m1/s1.
What are the key properties of (3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide?
(3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide has a molecular weight of 369.40 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aS)-N-benzyl-8-fluoro-4-methyl-5-oxo-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 125417909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).